CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193149_p0 (2535616)

Formula C₃₃H₄₅BrN₇O₄P

MW 714.64

InChIKey YTHAAZWDGBTJIN-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.77

logP 5.8161

PSA 114.13

MR 196

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.73938

PM7_Total_Energy_ev -7542.41537

PM7_Electronic_Energy_ev -82211.399

PM7_Dipole_Debye 8.2689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.793

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 640.87

PM7_COSMO_Volue_cubic_ang 785.43

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 7.793

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -4.109

PM7_Electronigativity_ev 4.109

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 2.2915147937024973

OPENEYE_Name 5-bromo-~{N}2-[4-[4-[(1~{R},3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-1-piperidyl]-2-methoxy-5-methyl-phenyl]-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCC(C6)N(C)C)C)Br)P(=O)(C)C)OCCO2

Canonical_SMILES COc1cc(N2CCC(CC2)N2CC[C@@H](C2)N(C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)C

InChI 1/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/f/h36-37H

InChI_3D 1S/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/t23-/m0/s1

AuxInfo 1/1/N:28,29,30,31,32,33,1,2,17,18,19,20,21,22,24,25,3,4,5,23,6,26,27,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,40,36,37,41,44,42,43,45/E:(2,3)(5,6)(9,10)(12,13)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;;s17;s18;s19;;;s24;s17s18;s19s23;s6;;;;;;s5d16;d15s16;s7s20s21;s22s23s26;s8s15;s9s16;s27s29s30;;s10s24;s11s25;s12s31;s13s32s33d41;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s38;s39;/rC:-.8703,-1.496,0;-1.7433,-1.995,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;4.3256,-.5076,0;5.1959,-.0152,0;.0014,-1.9976,0;3.4668,1.0001,0;-1.7361,-3.0005,0;-.865,-3.5032,0;4.3373,1.5027,0;0,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;7.8022,-.5394,0;6.9237,-2.0356,0;9.3722,-4.4707,0;6.9353,-.0305,0;6.0569,-1.5267,0;9.3394,-3.4713,0;7.8147,-4.018,0;-2.6047,-4.5055,0;-1.7337,-5.0082,0;7.792,-1.5394,0;8.4294,-4.8087,0;4.3197,-1.5076,0;6.061,-5.259,0;6.9741,-6.7308,0;3.48,3.0078,0;.3684,-4.3635,0;1.7337,-3.9951,0;.8674,1.5126,0;1.7348,0,0;6.0583,-.5215,0;8.3801,-3.1876,0;.8674,-1.4976,0;2.6023,1.5026,0;6.9424,-5.7313,0;1.3653,-2.6297,0;-2.6069,-3.4978,0;-.8649,-4.5032,0;4.3431,2.5027,0;.8668,-3.4966,0;-.8653,-.5012,0;-.8696,-.996,0;-2.1767,-1.7456,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;8.2938,-.6308,0;7.9771,-.071,0;6.5999,-2.4166,0;7.2431,-2.4203,0;9.4912,-4.9563,0;9.8675,-4.4026,0;7.2603,.3496,0;6.6183,.3561,0;5.5648,-1.4382,0;5.8834,-1.9956,0;9.8381,-3.5082,0;9.4293,-2.9794,0;7.4329,-3.6951,0;7.454,-4.3642,0;-3.0972,-4.4194,0;-2.7753,-4.9755,0;-2.0546,-5.3916,0;-1.4115,-5.3906,0;8.2851,-1.4566,0;8.6468,-5.2589,0;3.8197,-1.5047,0;4.8197,-1.5105,0;4.3168,-2.0076,0;6.2971,-4.8183,0;5.8248,-5.6997,0;5.6202,-5.0229,0;6.4744,-6.7467,0;7.4739,-6.7149,0;6.99,-7.2305,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;-.0651,-4.1143,0;.8018,-4.6128,0;.1191,-4.797,0;1.4845,-4.4286,0;1.983,-3.5617,0;2.1672,-4.2443,0;1.3004,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL5193149_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p0.sdf

Formula	C₃₃H₄₅BrN₇O₄P
MW	714.64
InChIKey	YTHAAZWDGBTJIN-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.77
logP	5.8161
PSA	114.13
MR	196
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.73938
PM7_Total_Energy_ev	-7542.41537
PM7_Electronic_Energy_ev	-82211.399
PM7_Dipole_Debye	8.2689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.793
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	640.87
PM7_COSMO_Volue_cubic_ang	785.43
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	7.793
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-4.109
PM7_Electronigativity_ev	4.109
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	2.2915147937024973
OPENEYE_Name	5-bromo-~{N}2-[4-[4-[(1~{R},3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-1-piperidyl]-2-methoxy-5-methyl-phenyl]-~{N}4-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1Nc3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCC(C6)N(C)C)C)Br)P(=O)(C)C)OCCO2
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CC[C@@H](C2)N(C)C)c(cc1Nc1ncc(c(n1)Nc1ccc2c(c1P(=O)(C)C)OCCO2)Br)C
InChI	1/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/f/h36-37H
InChI_3D	1S/C33H45BrN7O4P/c1-21-17-26(29(43-4)18-27(21)40-12-9-22(10-13-40)41-14-11-23(20-41)39(2)3)37-33-35-19-24(34)32(38-33)36-25-7-8-28-30(45-16-15-44-28)31(25)46(5,6)42/h7-8,17-19,22-23H,9-16,20H2,1-6H3,(H2,35,36,37,38)/t23-/m0/s1
AuxInfo	1/1/N:28,29,30,31,32,33,1,2,17,18,19,20,21,22,24,25,3,4,5,23,6,26,27,14,8,9,7,10,12,11,13,15,16,46,34,38,39,35,40,36,37,41,44,42,43,45/E:(2,3)(5,6)(9,10)(12,13)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s2;d10;s4d9;d8s11;d5;s14;;;;;s17;s18;s19;;;s24;s17s18;s19s23;s6;;;;;;s5d16;d15s16;s7s20s21;s22s23s26;s8s15;s9s16;s27s29s30;;s10s24;s11s25;s12s31;s13s32s33d41;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s38;s39;/rC:-.8703,-1.496,0;-1.7433,-1.995,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;4.3256,-.5076,0;5.1959,-.0152,0;.0014,-1.9976,0;3.4668,1.0001,0;-1.7361,-3.0005,0;-.865,-3.5032,0;4.3373,1.5027,0;0,-2.9981,0;;.8674,-.4976,0;1.7348,1.0051,0;7.8022,-.5394,0;6.9237,-2.0356,0;9.3722,-4.4707,0;6.9353,-.0305,0;6.0569,-1.5267,0;9.3394,-3.4713,0;7.8147,-4.018,0;-2.6047,-4.5055,0;-1.7337,-5.0082,0;7.792,-1.5394,0;8.4294,-4.8087,0;4.3197,-1.5076,0;6.061,-5.259,0;6.9741,-6.7308,0;3.48,3.0078,0;.3684,-4.3635,0;1.7337,-3.9951,0;.8674,1.5126,0;1.7348,0,0;6.0583,-.5215,0;8.3801,-3.1876,0;.8674,-1.4976,0;2.6023,1.5026,0;6.9424,-5.7313,0;1.3653,-2.6297,0;-2.6069,-3.4978,0;-.8649,-4.5032,0;4.3431,2.5027,0;.8668,-3.4966,0;-.8653,-.5012,0;-.8696,-.996,0;-2.1767,-1.7456,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;8.2938,-.6308,0;7.9771,-.071,0;6.5999,-2.4166,0;7.2431,-2.4203,0;9.4912,-4.9563,0;9.8675,-4.4026,0;7.2603,.3496,0;6.6183,.3561,0;5.5648,-1.4382,0;5.8834,-1.9956,0;9.8381,-3.5082,0;9.4293,-2.9794,0;7.4329,-3.6951,0;7.454,-4.3642,0;-3.0972,-4.4194,0;-2.7753,-4.9755,0;-2.0546,-5.3916,0;-1.4115,-5.3906,0;8.2851,-1.4566,0;8.6468,-5.2589,0;3.8197,-1.5047,0;4.8197,-1.5105,0;4.3168,-2.0076,0;6.2971,-4.8183,0;5.8248,-5.6997,0;5.6202,-5.0229,0;6.4744,-6.7467,0;7.4739,-6.7149,0;6.99,-7.2305,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;-.0651,-4.1143,0;.8018,-4.6128,0;.1191,-4.797,0;1.4845,-4.4286,0;1.983,-3.5617,0;2.1672,-4.2443,0;1.3004,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL5193149_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193149_p0.sdf